Communication: accurate determination of side-chain torsion angle 1 in proteins: phenylalanine residues

R. Suardíaz*, R. Crespo-Otero, C. Pérez, J. San Fabián, J. M. García De La Vega

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Quantitative side-chain torsion angle χ1 determinations of phenylalanine residues in Desulfovibrio vulgaris flavodoxin are carried out using exclusively the correlation between the experimental vicinal coupling constants and theoretically determined Karplus equations. Karplus coefficients for nine vicinal coupling related with the torsion angle χ1 were calculated using the B3LYP functional and basis sets of different size. Optimized χ1 angles are in outstanding agreement with those previously reported by employing x ray and NMR measurements.

Original languageEnglish
Article number061101
JournalJournal of Chemical Physics
Issue number6
Publication statusPublished - 10 Feb 2011


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